5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 498318
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-18(24)17(12-21-14)19(25)22-9-10-23(20(2,3)13-22)15-5-7-16(26-4)8-6-15/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,24)
• InChIKey: ZSPRDXSVMQAPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9674436
• LogD (pH = 7.4): 1.9810134
• Log P: 1.9811972
• Molar Refractivity: 103.1942 cm^3
• Polarizability: 38.405518 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -2.42
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3